N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 496245
• 分子式: C23H35N3O2S
• 平均质量: 417.6079
• 单一同位素质量: 417.24499838
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C23H35N3O2S/c1-3-25-14-6-7-19(25)17-24-22(27)11-10-18-12-15-26(16-13-18)23(28)20-8-4-5-9-21(20)29-2/h4-5,8-9,18-19H,3,6-7,10-17H2,1-2H3,(H,24,27)
• InChIKey: BYMWNYVFJNWGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[2-(methylthio)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.703458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25013778
• LogD (pH = 7.4): 1.4097874
• Log P: 2.8634865
• 摩尔折射率: 121.9445 cm^3
• 极化性: 46.949715 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6